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# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
class Atompaw(AutotoolsPackage):
"""A Projector Augmented Wave (PAW) code for generating
atom-centered functions.
Official website: http://pwpaw.wfu.edu
User's guide: ~/doc/atompaw-usersguide.pdf
"""
homepage = "https://users.wfu.edu/natalie/papers/pwpaw/man.html"
url = "https://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.0.0.13.tar.gz"
license("GPL-3.0-only")
version("4.2.0.2", sha256="c16648611f5798b8e1781fb2229854c54fa63f085bd11440fdc4ecacbf0ad93e")
version("4.2.0.1", sha256="d3476a5aa5f80f9430b81f28273c2c2a9b6e7d9c3d08c65544247bb76cd5a114")
version("4.2.0.0", sha256="9ab4f4ab78a720fbcd95bbbc1403e8ff348d15570e7c694932a56be15985e93d")
version("4.1.1.0", sha256="b1ee2b53720066655d98523ef337e54850cb1e68b3a2da04ff5a1576d3893891")
version("4.0.0.13", sha256="cbd73f11f3e9cc3ff2e5f3ec87498aeaf439555903d0b95a72f3b0a021902020")
version("3.1.0.3", sha256="15fe9a0369bdcc366370a0ecaa67e803ae54534b479ad63c4c7494a04fa3ea78")
depends_on("lapack")
depends_on("blas")
# libxc
depends_on("libxc")
depends_on("libxc@:2", when="@:4.0")
patch("atompaw-4.1.1.0-fix-ifort.patch", when="@4.1.1.0:4.2.0.0")
patch("atompaw-4.1.1.0-fix-fujitsu.patch", when="@4.1.1.0 %fj")
parallel = False
def flag_handler(self, name, flags):
if self.spec.satisfies("%fj") and name == "fflags":
opt_flag_found = any(f in self.compiler.opt_flags for f in flags)
if not opt_flag_found:
flags.append("-Kfast")
return (flags, None, None)
def configure_args(self):
spec = self.spec
linalg = spec["lapack"].libs + spec["blas"].libs
return [
f"--with-linalg-libs={linalg.ld_flags}",
"--enable-libxc",
f"--with-libxc-incs=-I{spec['libxc'].prefix.include}",
f"--with-libxc-libs=-L{spec['libxc'].prefix.lib} -lxcf90 -lxc",
]
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